(2-oxo-4-phenylchromen-7-yl) 2-[(4-methylphenyl)sulfonylamino]butanoate

C26H23NO6S — CID 3695513

IUPAC(2-oxo-4-phenylchromen-7-yl) 2-[(4-methylphenyl)sulfonylamino]butanoate
SMILESCCC(NS(=O)(=O)c1ccc(C)cc1)C(=O)Oc1ccc2c(-c3ccccc3)cc(=O)oc2c1
InChIInChI=1S/C26H23NO6S/c1-3-23(27-34(30,31)20-12-9-17(2)10-13-20)26(29)32-19-11-14-21-22(18-7-5-4-6-8-18)16-25(28)33-24(21)15-19/h4-16,23,27H,3H2,1-2H3
InChIKeyYAFZCMWIBLGFSP-UHFFFAOYSA-N
MW477.54 g/mol
LogP4.43
Rot. Bonds7

About (2-oxo-4-phenylchromen-7-yl) 2-[(4-methylphenyl)sulfonylamino]butanoate

(2-oxo-4-phenylchromen-7-yl) 2-[(4-methylphenyl)sulfonylamino]butanoate (PubChem CID 3695513) has the molecular formula C26H23NO6S and a molecular weight of 477.54 g/mol. Its IUPAC name is (2-oxo-4-phenylchromen-7-yl) 2-[(4-methylphenyl)sulfonylamino]butanoate.

Molecular Properties

Compound Name(2-oxo-4-phenylchromen-7-yl) 2-[(4-methylphenyl)sulfonylamino]butanoate
PubChem CID3695513
Molecular FormulaC26H23NO6S
Molecular Weight477.54 g/mol
Exact Mass477.12
IUPAC Name(2-oxo-4-phenylchromen-7-yl) 2-[(4-methylphenyl)sulfonylamino]butanoate
SMILESCCC(NS(=O)(=O)c1ccc(C)cc1)C(=O)Oc1ccc2c(-c3ccccc3)cc(=O)oc2c1
InChIInChI=1S/C26H23NO6S/c1-3-23(27-34(30,31)20-12-9-17(2)10-13-20)26(29)32-19-11-14-21-22(18-7-5-4-6-8-18)16-25(28)33-24(21)15-19/h4-16,23,27H,3H2,1-2H3
InChIKeyYAFZCMWIBLGFSP-UHFFFAOYSA-N
XLogP4.43
TPSA102.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.54
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(2-oxo-4-phenylchromen-7-yl) 3-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoate
CID 3562535
(6-oxobenzo[c]chromen-3-yl) (2S)-2-[(4-methylphenyl)sulfonylamino]butanoate
CID 2043452
(3,4-dimethyl-2-oxochromen-7-yl) 2-[(4-methylphenyl)sulfonylamino]butanoate
CID 3521828
(6-chloro-2-oxo-4-phenylchromen-7-yl) (2R)-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoate
CID 98130481
(6-chloro-2-oxo-4-phenylchromen-7-yl) (2S)-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoate
CID 98130480
(6-oxobenzo[c]chromen-3-yl) 2-[(4-methylphenyl)sulfonylamino]hexanoate
CID 3774053
(4-ethyl-2-oxochromen-7-yl) 3-(1H-indol-3-yl)-2-[(4-methylphenyl)sulfonylamino]propanoate
CID 3664086
(2-oxo-4-propylchromen-7-yl) 2-[(4-methylphenyl)sulfonylamino]propanoate
CID 3774509
(2-oxochromen-7-yl) 2-[(4-methylphenyl)sulfonylamino]-2-phenylacetate
CID 3491650
propan-2-yl 2-(2-oxo-4-phenylchromen-7-yl)oxybutanoate
CID 23878292
(2-oxochromen-7-yl) 4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoate
CID 3726492
(4-methyl-2-oxo-3-propylchromen-7-yl) (2R)-2-[(4-methylphenyl)sulfonylamino]pentanoate
CID 982133

Frequently Asked Questions

What is the IUPAC name of (2-oxo-4-phenylchromen-7-yl) 2-[(4-methylphenyl)sulfonylamino]butanoate?
The IUPAC name of (2-oxo-4-phenylchromen-7-yl) 2-[(4-methylphenyl)sulfonylamino]butanoate (CID 3695513) is (2-oxo-4-phenylchromen-7-yl) 2-[(4-methylphenyl)sulfonylamino]butanoate.
What is the SMILES notation for (2-oxo-4-phenylchromen-7-yl) 2-[(4-methylphenyl)sulfonylamino]butanoate?
The canonical SMILES for (2-oxo-4-phenylchromen-7-yl) 2-[(4-methylphenyl)sulfonylamino]butanoate is CCC(NS(=O)(=O)c1ccc(C)cc1)C(=O)Oc1ccc2c(-c3ccccc3)cc(=O)oc2c1.
What is the InChIKey of (2-oxo-4-phenylchromen-7-yl) 2-[(4-methylphenyl)sulfonylamino]butanoate?
The InChIKey is YAFZCMWIBLGFSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23NO6S/c1-3-23(27-34(30,31)20-12-9-17(2)10-13-20)26(29)32-19-11-14-21-22(18-7-5-4-6-8-18)16-25(28)33-24(21)15-19/h4-16,23,27H,3H2,1-2H3.
What are the key properties of (2-oxo-4-phenylchromen-7-yl) 2-[(4-methylphenyl)sulfonylamino]butanoate?
(2-oxo-4-phenylchromen-7-yl) 2-[(4-methylphenyl)sulfonylamino]butanoate has a molecular weight of 477.54 g/mol, XLogP of 4.43, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-oxo-4-phenylchromen-7-yl) 2-[(4-methylphenyl)sulfonylamino]butanoate is sourced from PubChem (CID 3695513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).